3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid

C18H28N6O3 — CID 123452218

IUPAC3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(Cc1ccc(N2CCCC2CO)nc1)C1=NNNN1
InChIInChI=1S/C18H28N6O3/c1-11(2)16(18(26)27)14(17-20-22-23-21-17)8-12-5-6-15(19-9-12)24-7-3-4-13(24)10-25/h5-6,9,11,13-14,16,22-23,25H,3-4,7-8,10H2,1-2H3,(H,20,21)(H,26,27)
InChIKeyMOAHOPBTVUHIGS-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.48
Rot. Bonds8

About 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid

3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid (PubChem CID 123452218) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid
PubChem CID123452218
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(Cc1ccc(N2CCCC2CO)nc1)C1=NNNN1
InChIInChI=1S/C18H28N6O3/c1-11(2)16(18(26)27)14(17-20-22-23-21-17)8-12-5-6-15(19-9-12)24-7-3-4-13(24)10-25/h5-6,9,11,13-14,16,22-23,25H,3-4,7-8,10H2,1-2H3,(H,20,21)(H,26,27)
InChIKeyMOAHOPBTVUHIGS-UHFFFAOYSA-N
XLogP0.48
TPSA122.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S)-5-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
CID 129264729
[(2S)-1-(5-methoxy-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 139294140
[1-(5-fluoro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 61409466
[1-(5-iodo-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 68796392
1-[6-(2-ethylpiperidin-1-yl)-3-pyridinyl]propan-2-amine
CID 80633955
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 122048649
6-(2-ethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 60974707
[1-(5-tert-butyl-2-pyridinyl)piperidin-2-yl]methanol
CID 107875282
6-[2-(hydroxymethyl)azepan-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 116637062
[1-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]piperidin-2-yl]methanol
CID 80629858
2-[1-[5-(2-methylpropyl)pyrimidin-2-yl]pyrrolidin-2-yl]acetic acid
CID 116976841
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]but-2-ynamide
CID 146075582

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid (CID 123452218) is 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(Cc1ccc(N2CCCC2CO)nc1)C1=NNNN1.
What is the InChIKey of 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid?
The InChIKey is MOAHOPBTVUHIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-11(2)16(18(26)27)14(17-20-22-23-21-17)8-12-5-6-15(19-9-12)24-7-3-4-13(24)10-25/h5-6,9,11,13-14,16,22-23,25H,3-4,7-8,10H2,1-2H3,(H,20,21)(H,26,27).
What are the key properties of 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid?
3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid has a molecular weight of 376.46 g/mol, XLogP of 0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 123452218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).